5 years ago

Theoretical Design of Highly Efficient CO2/N2 Separation Membranes Based on Electric Quadrupole Distinction

Theoretical Design of Highly Efficient CO2/N2 Separation Membranes Based on Electric Quadrupole Distinction
Mingwen Zhao, Feng Li, Yuanyuan Qu
Membrane separation of CO2/N2 in fossil fuel gas is promising for the control of greenhouse gas emission, but challenging due to close kinetic diameters. Here, we propose a generalized model for the design of efficient CO2/N2 separation membranes by taking advantage of the large difference between the electric quadrupole moments of the two molecules. The interaction between the molecular electric quadrupole moment and the built-in electric field of the membrane leads to high CO2/N2 selectivity. We validate this model in five nitrogen-rich membranes, g-C3N4, g-C3N3, C2N-h2D, g-C12N8, and p-BN, and demonstrate via molecular dynamics simulations that highly efficient CO2/N2 separation can be achieved in the theoretically predicted g-C12N8 membrane with a permeance of 2.8 × 105 GPU. This work offers a guidance to improve the separation efficiency of molecules with distinct electric quadrupole moments.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04921

DOI: 10.1021/acs.jpcc.7b04921

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.